ChemSpider 2D Image | (E)-Non-2-en-4-one | C9H16O

(E)-Non-2-en-4-one

  • Molecular FormulaC9H16O
  • Average mass140.223 Da
  • Monoisotopic mass140.120117 Da
  • ChemSpider ID395635
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-2-Nonen-4-on [German] [ACD/IUPAC Name]
(2E)-2-Nonen-4-one
(2E)-2-Nonén-4-one [French] [ACD/IUPAC Name]
(E)-Non-2-en-4-one [ACD/IUPAC Name]
27743-70-0 [RN]
2-Nonen-4-one, (2E)- [ACD/Index Name]
5V1U2 &&E Form [WLN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

788PND12T8 [DBID]
UNII:788PND12T8 [DBID]
UNII-788PND12T8 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1060 (estimated with error: 57) NIST Spectra mainlib_46588
    • Retention Index (Normal Alkane):

      1140 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 32064725; Active phase: SE-30; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Alves, S.; Jennings, W.G., Volatile composition of certain Amazonian fruits, Food Chem., 4(2), 1979, 149-159.) NIST Spectra nist ri
      1466 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 25C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C; CAS no: 32064725; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Caldentey, P.; Daria Fumi, M.; Mazzoleni, V.; Careri, M., Volatile compounds produced by microorganisms isolated from cork, Flavour Fragr. J., 13, 1998, 185-188.) NIST Spectra nist ri
    • Retention Index (Linear):

      1132 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; End time: 55 min; CAS no: 32064725; Active phase: OV-1; Carrier gas: H2; Data type: Linear RI; Authors: Wu, C.-M.; Liou, S.-E., Effect of tissue disruption of volatile constituents of bell peppers, J. Agric. Food Chem., 34, 1986, 770-772.) NIST Spectra nist ri
      1121 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 32064725; Active phase: CP Sil 8 CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      1489 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 32064725; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1470 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 32064725; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      1452 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; End time: 55 min; CAS no: 32064725; Active phase: Carbowax 20M; Carrier gas: H2; Data type: Linear RI; Authors: Wu, C.-M.; Liou, S.-E., Effect of tissue disruption of volatile constituents of bell peppers, J. Agric. Food Chem., 34, 1986, 770-772.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 201.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 81.3±4.2 °C
Index of Refraction: 1.435
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.46
ACD/KOC (pH 5.5): 1253.50
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.46
ACD/KOC (pH 7.4): 1253.50
Polar Surface Area: 17 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 167.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.794  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  349.5
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.955 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-004  atm-m3/mole
   Group Method:   5.35E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.192E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -2.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7960
   Biowin2 (Non-Linear Model)     :   0.9174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1651  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8923  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6236
   Biowin6 (MITI Non-Linear Model):   0.7549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0758
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  96.9 Pa (0.727 mm Hg)
  Log Koa (Koawin est  ): 5.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-008 
       Octanol/air (Koa) model:  2.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-006 
       Mackay model           :  2.48E-006 
       Octanol/air (Koa) model:  2.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9672 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.8072 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.177 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.950 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.57
      Log Koc:  1.932 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.445 (BCF = 27.84)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.17  hours
    Half-Life from Model Lake :      253.9  hours   (10.58 days)

 Removal In Wastewater Treatment:
    Total removal:               6.89  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.07  percent
    Total to Air:                2.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.502           3.99         1000       
   Water     24.1            360          1000       
   Soil      75.1            720          1000       
   Sediment  0.275           3.24e+003    0          
     Persistence Time: 425 hr




                    

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